Ns00117475 (C24H24O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

InChI

InChI=1S/C24H24O13/c1-32-15-4-9(5-16(33-2)21(15)34-3)13-8-12(26)17-11(25)6-10(7-14(17)36-13)35-24-20(29)18(27)19(28)22(37-24)23(30)31/h4-8,18-20,22,24-25,27-29H,1-3H3,(H,30,31)/t18-,19-,20+,22-,24+/m0/s1

InChIKey

KEMQFZFXWQLCKM-MJRVOHGCSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	521.128976	215.5
[M+Na]+	543.110918	221.2
[M-H]-	519.114424	222.1
[M+NH4]+	538.155523	216.0
[M+K]+	559.084858	224.6
[M+H-H2O]+	503.118960	205.0
[M+HCOO]-	565.119901	224.2
[M+CH3COO]-	579.135551	242.7
[M+Na-2H]-	541.096366	213.6
[M]+	520.12115142	223.5
[M]-	520.12224858	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.128976

215.5

[M+Na]+

543.110918

221.2

[M-H]-

519.114424

222.1

[M+NH4]+

538.155523

216.0

[M+K]+

559.084858

224.6

[M+H-H2O]+

503.118960

205.0

[M+HCOO]-

565.119901

224.2

[M+CH3COO]-

579.135551

242.7

[M+Na-2H]-

541.096366

213.6

[M]+

520.12115142

223.5

[M]-

520.12224858

223.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe